GENERAL INFO

Title: 000218115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -856.083987006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1664 -2.4775 2.9647 7.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0218 -123.5652 -110.6574 4.7876 3.7680 8.8639

JOB |

Energies

Energy Value Units
SCF Done: -856.083974067 Eh
Zero-point correction 0.267076 Eh
Thermal correction to Energy 0.284056 Eh
Thermal correction to Enthalpy 0.285000 Eh
Thermal correction to Gibbs Free Energy 0.219418 Eh
Sum of electronic and zero-point Energies -855.816899 Eh
Sum of electronic and thermal Energies -855.799918 Eh
Sum of electronic and thermal Enthalpies -855.798974 Eh
Sum of electronic and thermal Free Energies -855.864556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2557 -0.7782 -3.6345 7.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1726 -110.1247 -122.9106 -5.2696 -0.7806 -9.6221

Report data Creative Commons License
This HTML file Creative Commons License